cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane

C29H51I — CID 123173892

IUPACcyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane
SMILESC1CCC(C2CCCCC2)CC1.CC.CCI.Cc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H18.C12H22.C2H5I.C2H6/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3;1-2/h5-6,9-10,12H,2-4,7-8H2,1H3;11-12H,1-10H2;2H2,1H3;1-2H3
InChIKeyXPJGZZUHVOMLRG-UHFFFAOYSA-N
MW526.63 g/mol
LogP10.66
Rot. Bonds2

About cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane

cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane (PubChem CID 123173892) has the molecular formula C29H51I and a molecular weight of 526.63 g/mol. Its IUPAC name is cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane.

Molecular Properties

Compound Namecyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane
PubChem CID123173892
Molecular FormulaC29H51I
Molecular Weight526.63 g/mol
Exact Mass526.30
IUPAC Namecyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane
SMILESC1CCC(C2CCCCC2)CC1.CC.CCI.Cc1cccc(C2CCCCC2)c1
InChIInChI=1S/C13H18.C12H22.C2H5I.C2H6/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3;1-2/h5-6,9-10,12H,2-4,7-8H2,1H3;11-12H,1-10H2;2H2,1H3;1-2H3
InChIKeyXPJGZZUHVOMLRG-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane?
The IUPAC name of cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane (CID 123173892) is cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane.
What is the SMILES notation for cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane?
The canonical SMILES for cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane is C1CCC(C2CCCCC2)CC1.CC.CCI.Cc1cccc(C2CCCCC2)c1.
What is the InChIKey of cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane?
The InChIKey is XPJGZZUHVOMLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C12H22.C2H5I.C2H6/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-3;1-2/h5-6,9-10,12H,2-4,7-8H2,1H3;11-12H,1-10H2;2H2,1H3;1-2H3.
What are the key properties of cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane?
cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane has a molecular weight of 526.63 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane is sourced from PubChem (CID 123173892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).